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• W2899496787 abstract "Understanding the mechanism of the dynamic process of direct synthesis of hydrogen peroxide (DSHP) will facilitate finding the highly efficient catalyst to overcome the challenges of present research. Beyond the presently known catalysts for DSHP, we predict a self-activated and novel catalyst RuNi through density functional theory (DFT) calculations. Detailed calculations have been carried out on the dynamic adsorption processes of RuNi (111) surface regarding the binding energies and surface configurations. The over-activity of Ru atoms in cleavage of adsorbates and intermediates can be balanced by the presence of Ni atoms. Most importantly, the natural enhancement of DSHP is based on the self-activation through the formation of the passivation film on the surface, which plays an essential role in the inhabitation of undesired OO bond dissociation and the optimization of the binding energies of H2O2 and O2. Hence, we have proposed a mechanism of realizing efficient DSHP based on the dynamically self-activated RuNi catalyst, which can provide guidance and inspiration for further experiments on searching for novel catalyst candidates." @default.
• W2899496787 created "2018-11-09" @default.
• W2899496787 creator A5022350148 @default.
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• W2899496787 date "2018-12-01" @default.
• W2899496787 modified "2023-10-13" @default.
• W2899496787 title "Dynamically self-activated catalyst for direct synthesis of hydrogen peroxide (H2O2)" @default.
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• W2899496787 doi "https://doi.org/10.1016/j.mtener.2018.10.004" @default.
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